Mrv0541 02241205022D          

 26 28  0  0  0  0            999 V2000
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    7.9697   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13717

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

> <INCHI_KEY>
SBNFWQZLDJGRLK-UHFFFAOYSA-N

> <FORMULA>
C23H26O3

> <MOLECULAR_WEIGHT>
350.4507

> <EXACT_MASS>
350.188194698

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.034190480436691e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
39.83399628118535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
5.571767122333333

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6914374677005206

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
103.83830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenothrin

> <SYNONYMS>
Phenothrin

$$$$